1-(1-cyanopyrrolidin-3-yl)-3-(2,4-dichlorophenyl)urea

C12H12Cl2N4O — CID 122590640

IUPAC1-(1-cyanopyrrolidin-3-yl)-3-(2,4-dichlorophenyl)urea
SMILESN#CN1CCC(NC(=O)Nc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C12H12Cl2N4O/c13-8-1-2-11(10(14)5-8)17-12(19)16-9-3-4-18(6-9)7-15/h1-2,5,9H,3-4,6H2,(H2,16,17,19)
InChIKeyPKXOQIGWZSOFLZ-UHFFFAOYSA-N
MW299.16 g/mol
LogP2.67
Rot. Bonds2

About 1-(1-cyanopyrrolidin-3-yl)-3-(2,4-dichlorophenyl)urea

1-(1-cyanopyrrolidin-3-yl)-3-(2,4-dichlorophenyl)urea (PubChem CID 122590640) has the molecular formula C12H12Cl2N4O and a molecular weight of 299.16 g/mol. Its IUPAC name is 1-(1-cyanopyrrolidin-3-yl)-3-(2,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-(1-cyanopyrrolidin-3-yl)-3-(2,4-dichlorophenyl)urea
PubChem CID122590640
Molecular FormulaC12H12Cl2N4O
Molecular Weight299.16 g/mol
Exact Mass298.04
IUPAC Name1-(1-cyanopyrrolidin-3-yl)-3-(2,4-dichlorophenyl)urea
SMILESN#CN1CCC(NC(=O)Nc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C12H12Cl2N4O/c13-8-1-2-11(10(14)5-8)17-12(19)16-9-3-4-18(6-9)7-15/h1-2,5,9H,3-4,6H2,(H2,16,17,19)
InChIKeyPKXOQIGWZSOFLZ-UHFFFAOYSA-N
XLogP2.67
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyanopyrrolidin-3-yl)-3-(2,4-dichlorophenyl)urea?
The IUPAC name of 1-(1-cyanopyrrolidin-3-yl)-3-(2,4-dichlorophenyl)urea (CID 122590640) is 1-(1-cyanopyrrolidin-3-yl)-3-(2,4-dichlorophenyl)urea.
What is the SMILES notation for 1-(1-cyanopyrrolidin-3-yl)-3-(2,4-dichlorophenyl)urea?
The canonical SMILES for 1-(1-cyanopyrrolidin-3-yl)-3-(2,4-dichlorophenyl)urea is N#CN1CCC(NC(=O)Nc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of 1-(1-cyanopyrrolidin-3-yl)-3-(2,4-dichlorophenyl)urea?
The InChIKey is PKXOQIGWZSOFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4O/c13-8-1-2-11(10(14)5-8)17-12(19)16-9-3-4-18(6-9)7-15/h1-2,5,9H,3-4,6H2,(H2,16,17,19).
What are the key properties of 1-(1-cyanopyrrolidin-3-yl)-3-(2,4-dichlorophenyl)urea?
1-(1-cyanopyrrolidin-3-yl)-3-(2,4-dichlorophenyl)urea has a molecular weight of 299.16 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyanopyrrolidin-3-yl)-3-(2,4-dichlorophenyl)urea is sourced from PubChem (CID 122590640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).